期刊
ACS APPLIED MATERIALS & INTERFACES
卷 12, 期 16, 页码 19110-19115出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.9b21625
关键词
2D tellurene; Surface adsorption; Vacancy; Oxidation; Electronic properties
资金
- National Natural Science Foundation of China (NSFC) [11974160, 11674148, 11334003, 11847301]
- Guangdong Natural Science Funds for Distinguished Young Scholars [2017B030306008]
- Fundamental Research Funds for the Central Universities [2018CDXYWU0025]
- Fund of the Guangdong Provincial Key Laboratory of Computational Science and Material Design [2019B030301001]
The emerging two-dimensional tellurene has been demonstrated to be a promising candidate for photoelectronic devices. However, there is a lack of comprehensive insight into the effects of vacancies and common adsorbates (i.e., O-2 and H2O) in ambient conditions, which play a crucial role in semiconducting devices. In this work, with the aid of first-principles calculations, we demonstrate that H2O and O-2 molecules behave qualitatively differently on tellurene, while water adsorption can be remarkably promoted by adjacent preadsorbed O-2. Upon the formation of Te vacancies, the adsorption of both O-2 and H2O molecules is enhanced. More importantly, the existence of H2O and Te vacancies can dramatically facilitate the dissociation of O-2, suggesting that tellurene may be readily oxidized in humid conditions. In addition, it is found that the electronic properties of tellurene are well preserved upon either H2O or O-2 adsorption on the surface. In sharp contrast, vacancies enable significant modification on the band structure. Specifically, an indirect-to-direct band gap transition is found at a vacancy concentration of 5.3%.
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